Vibrational Frequencies calculated at QCISD/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3109 |
2988 |
5.93 |
|
|
|
| 2 |
A1 |
2812 |
2703 |
17.01 |
|
|
|
| 3 |
A1 |
1513 |
1454 |
37.84 |
|
|
|
| 4 |
A1 |
1341 |
1288 |
1.71 |
|
|
|
| 5 |
B1 |
807 |
775 |
96.12 |
|
|
|
| 6 |
B1 |
598 |
575 |
0.24 |
|
|
|
| 7 |
B2 |
3174 |
3051 |
0.02 |
|
|
|
| 8 |
B2 |
967 |
930 |
57.24 |
|
|
|
| 9 |
B2 |
518 |
497 |
1.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7419.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7130.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.